CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04808_p7 (5139)

Formula C₁₂H₃₀N₄O₆

MW 326.39

InChIKey SYJXFKPQNSDJLI-ORZLEKDINA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -5.67

logP -7.9828

PSA 209.94

MR 78.2476

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 658.17517

PM7_Total_Energy_ev -4355.24631

PM7_Electronic_Energy_ev -35421.29879

PM7_Dipole_Debye 15.80547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -21.897

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 326.19

PM7_COSMO_Volue_cubic_ang 383.86

PM7_Electron_Affinity_ev -1

PM7_Ionization_Energy_ev -9.881

PM7_Energy_Gap_ev 9.881

PM7_Global_Hardness_ev 4.9405

PM7_Global_Softness_ev 0.2024086630907803

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -1.235125

PM7_Electrophilicity_ev 1.9300363323550247

OPENEYE_Name [(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-cyclohexyl]ammonium

SMILES C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)C[NH3+])O)O)[NH3+])O)O)[NH3+]

Canonical_SMILES [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]

InChI 1/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/fC12H30N4O6/h13-16H/q+4

InChI_3D 1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

AuxInfo 1/1/N:1,12,2,3,10,4,5,9,7,8,6,11,16,13,14,15,18,21,19,20,17,22/F:m/rA:52cCCCCCCCCCCCCN+N+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;s9;s4;s10;s2;s3;s4;s12;s10s11;s5;s7;s8;s9;s6s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s13;s14;s15;s16;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-3.5748,2.025,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;1.8182,4.0831,0;0,2.0104,0;-5.5865,3.8489,0;1.1236,-1.3417,0;-2.9892,3.6741,0;2.5912,.7997,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-3.082,1.9401,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.9417,2.9719,0;1.0033,3.3177,0;-6.949,1.2004,0;-7.1303,2.1839,0;-3.4143,.0725,0;-4.1772,-.574,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.2874,3.9103,0;1.349,4.256,0;-5.4192,4.3201,0;.9521,-1.8113,0;-2.4975,3.7648,0;2.9122,.4164,0;-7.5314,1.6015,0;-3.4725,-.6322,0;-1.933,-.978,0;1.9911,4.5523,0;

Duplicates DB04808_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04808_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04808_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04808_p7.sdf

Formula	C₁₂H₃₀N₄O₆
MW	326.39
InChIKey	SYJXFKPQNSDJLI-ORZLEKDINA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-5.67
logP	-7.9828
PSA	209.94
MR	78.2476
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	658.17517
PM7_Total_Energy_ev	-4355.24631
PM7_Electronic_Energy_ev	-35421.29879
PM7_Dipole_Debye	15.80547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-21.897
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	326.19
PM7_COSMO_Volue_cubic_ang	383.86
PM7_Electron_Affinity_ev	-1
PM7_Ionization_Energy_ev	-9.881
PM7_Energy_Gap_ev	9.881
PM7_Global_Hardness_ev	4.9405
PM7_Global_Softness_ev	0.2024086630907803
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-1.235125
PM7_Electrophilicity_ev	1.9300363323550247
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)C[NH3+])O)O)[NH3+])O)O)[NH3+]
Canonical_SMILES	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/fC12H30N4O6/h13-16H/q+4
InChI_3D	1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
AuxInfo	1/1/N:1,12,2,3,10,4,5,9,7,8,6,11,16,13,14,15,18,21,19,20,17,22/F:m/rA:52cCCCCCCCCCCCCN+N+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;s9;s4;s10;s2;s3;s4;s12;s10s11;s5;s7;s8;s9;s6s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s13;s14;s15;s16;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-3.5748,2.025,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;1.8182,4.0831,0;0,2.0104,0;-5.5865,3.8489,0;1.1236,-1.3417,0;-2.9892,3.6741,0;2.5912,.7997,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-3.082,1.9401,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.9417,2.9719,0;1.0033,3.3177,0;-6.949,1.2004,0;-7.1303,2.1839,0;-3.4143,.0725,0;-4.1772,-.574,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.2874,3.9103,0;1.349,4.256,0;-5.4192,4.3201,0;.9521,-1.8113,0;-2.4975,3.7648,0;2.9122,.4164,0;-7.5314,1.6015,0;-3.4725,-.6322,0;-1.933,-.978,0;1.9911,4.5523,0;
Duplicates	DB04808_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04808_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04808_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04808_p7.sdf